Bexagliflozin

Synopsis, Chemistry

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Also known as: 1118567-05-7, Egt1442, Egt-1442, Thr-1442, Bexagliflozin [usan], Egt0001442

Molecular Formula

C₂₄H₂₉ClO₇

Molecular Weight

464.9 g/mol

InChI Key

BTCRKOKVYTVOLU-SJSRKZJXSA-N

FDA UNII

EY00JF42FV

Bexagliflozin is under investigation for the treatment of Type 2 Diabetes Mellitus. Bexagliflozin has been investigated for the treatment of Diabetes Mellitus and Type2 Diabetes Mellitus.

1 2D Structure

Bexagliflozin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1

2.1.3 InChI Key

BTCRKOKVYTVOLU-SJSRKZJXSA-N

2.1.4 Canonical SMILES

C1CC1OCCOC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl

2.1.5 Isomeric SMILES

C1CC1OCCOC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl

2.2 Other Identifiers

2.2.1 UNII

EY00JF42FV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s,3r,4r,5s,6r)-2-(4-chloro-3-(4-(2-cyclopropoxyethoxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

2.3.2 Depositor-Supplied Synonyms

1. 1118567-05-7

2. Egt1442

3. Egt-1442

4. Thr-1442

5. Bexagliflozin [usan]

6. Egt0001442

7. Ey00jf42fv

8. (2s,3r,4r,5s,6r)-2-(4-chloro-3-(4-(2-cyclopropoxyethoxy)benzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

9. Chembl1808388

10. Thr1442

11. Bexagliflozin (usan)

12. Egt-0001442

13. (2s,3r,4r,5s,6r)-2-(4-chloro-3-((4-(2-(cyclopropyloxy)ethoxy)phenyl)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

14. (2s,3r,4r,5s,6r)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

15. D-glucitol, 1,5-anhydro-1-c-(4-chloro-3-((4-(2-(cyclopropyloxy)ethoxy)phenyl)methyl)phenyl)-, (1s)-

16. Unii-ey00jf42fv

17. Egt1442; Bexagliflozin

18. Bexagliflozin [inn]

19. Schembl302200

20. Bexagliflozin [who-dd]

21. Ex-a2332

22. Bdbm50349249

23. Zinc59047505

24. Bexagliflozin(thr1442egt1442)

25. Cs-5702

26. Db12236

27. (1s)-1,5-anhydro-1-c-[4-chloro-3-[[4-[2-(cyclopropyloxy)ethoxy]phenyl]methyl]phenyl]-d-glucitol

28. Ac-33643

29. As-55919

30. Hy-17604

31. C71393

32. D10865

33. J-500393

34. Q27277423

2.4 Create Date

2009-03-30

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₉ClO₇
Molecular Weight	464.9 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	464.1601810 g/mol
Monoisotopic Mass	464.1601810 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	569
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1